7187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 2 17 18 17 18 7 9 17 8 10 18 11 19 12 20 13 21 14 22 15 23 16 24 15 25 16 26 27 28 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 0.686 -0.6672 1.2223 -1.2038 2.9426 -2.9235 3.9055 -3.9149 3.2457 -3.2552 5.2286 -5.2379 4.5689 -4.5782 5.5603 -5.5695 1.5345 -1.5441 3.6591 -3.6732 2.4958 -2.5067 6.0006 -6.0099 4.8281 -4.8373 6.5907 -6.5997 0.2752 -0.2683 -1.9676 1.9745 -0.3175 0.324 -1.0947 1.091 0.8822 -0.885 -0.6532 0.6491 1.3237 -1.3269 0.556 -0.5598 -0.787 0.7843 -2.0362 2.034 1.492 -1.498 -1.2506 1.246 2.2637 -2.2668 0.8995 -0.9036 -0.001 -0.0008 0.0065 0.0063 -0.0007 -0.0011 0.6103 0.6107 -0.6117 -0.6126 0.6103 0.6111 -0.6118 -0.6123 -0.0007 -0.0004 -0.0006 -0.0013 1.0922 1.0942 -1.1067 -1.1078 1.0866 1.088 -1.0903 -1.0909 -0.0013 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001C1300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.7664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18113898264603383938 10595046 47 18410574006631575384 10912923 1 18410856555344822601 10968037 39 18412825807252408263 12107183 9 17618222806179250937 12166972 35 18040437694293163556 12236239 1 18410856559639789607 12616971 3 18334294270757837399 128620 24 18411700975995817934 12916748 109 16200154287599148994 13167823 11 18408882910582881314 13533116 47 17313659361539614346 1420 363 17530970180636567755 14341114 328 18413109454701861863 14528608 73 18411984701757204092 14848160 23 16298105388781509489 15196674 1 18410575063188242476 15788980 27 17313101947313558335 17834072 33 18411418431556432577 19050596 39 18411136917925022778 200 152 18333446538950891613 20645477 70 18041276578683678986 21033648 29 16371273523897109596 21267235 1 18410018727516319894 2297311 6 17060629905848614305 23402539 116 18187079538128995381 23557571 272 17703522003587611356 23559900 14 17458350770912295080 26918003 58 17676211273072495657 300161 21 18412258424481241749 34797466 226 16773523268771211828 351380 180 18259703398072461024 3545911 37 18187086165743496462 4214541 1 18412544280382928401 42788 4 18410575084668353680 4325135 7 18410855464428404143 474229 33 18409448102498843930 5104073 3 18410855455833195410 5283173 99 17604978244273846053 542803 24 18409449184761530571 5486654 2 18412829109280607031 67856867 119 18337391663770370980 7495541 125 18131346444947665672 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.95 14.53 1.55 0.77 0.12 0 0 -0.02 -0.79 0 0.05 0 0 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 746.435 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 190.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 38 13 67 26 31 7 45 25 64 6 51 21 36 37 76 27 5 74 62 16 11 28 44 82 15 68 2 63 29 8 80 78 3 57 69 4 83 41 35 39 55 14 33 19 40 10 24 17 23 42 9 70 60 12 53 48 43 18 32 61 50 73 46 49 20 22 58 30 71 34 54 65 77 66 59 81 47 52 75 79 56 72 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.15 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.63 19 0.15 2 -0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 3 acceptor 1 4 acceptor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings 18 0 0 0 0 0 0 0 1 1